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Molecule
4-Methoxyphenyl Isocyanate
CAS: 5416-93-3 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5416-93-3
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
5416-93-3
SMILES
COc1ccc(N=C=O)cc1
InChI Key
FMDGXCSMDZMDHZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
Names and Synonyms
- 4-Methoxyphenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-4-methoxy- Synonym
- Isocyanic acid, p-methoxyphenyl ester Synonym
- 1-Isocyanato-4-methoxybenzene Synonym
- Anisole, p-isocyanato- Synonym
- p-Methoxyphenyl isocyanate Synonym
- p-Anisyl isocyanate Synonym
- 4-Methoxyphenyl isocyanate Synonym
- 4-Anisyl isocyanate Synonym
- 4-Isocyanatoanisole Synonym
- NSC 7321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMDGXCSMDZMDHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 4-Methoxyphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.6624999999999999 | RDKit |
| 1.6625 | RDKit | |
| Molar Refractivity | 40.775500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 g/mol | RDKit |
| Boiling Point | 47.6-47.8 °C @ 9.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
